N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

C27H29F3N6O2 — CID 122485163

About N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide

N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (PubChem CID 122485163) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
• PubChem CID: 122485163
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide
• SMILES: C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(NCCN)cc1
• InChI: InChI=1S/C27H29F3N6O2/c1-18(20-6-8-21(9-7-20)32-16-14-31)34-25(37)13-12-24-35-23-3-2-15-33-26(23)36(24)17-19-4-10-22(11-5-19)38-27(28,29)30/h2-11,15,18,32H,12-14,16-17,31H2,1H3,(H,34,37)/t18-/m0/s1
• InChIKey: DPZRNVIUWQHETE-SFHVURJKSA-N
• XLogP: 4.56
• TPSA: 107.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The IUPAC name of N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide (CID 122485163) is N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide.

What is the SMILES notation for N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The canonical SMILES for N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is C[C@H](NC(=O)CCc1nc2cccnc2n1Cc1ccc(OC(F)(F)F)cc1)c1ccc(NCCN)cc1.

What is the InChIKey of N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

The InChIKey is DPZRNVIUWQHETE-SFHVURJKSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-18(20-6-8-21(9-7-20)32-16-14-31)34-25(37)13-12-24-35-23-3-2-15-33-26(23)36(24)17-19-4-10-22(11-5-19)38-27(28,29)30/h2-11,15,18,32H,12-14,16-17,31H2,1H3,(H,34,37)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide?

N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide has a molecular weight of 526.56 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-(2-aminoethylamino)phenyl]ethyl]-3-[3-[[4-(trifluoromethoxy)phenyl]methyl]imidazo[4,5-b]pyridin-2-yl]propanamide is sourced from PubChem (CID 122485163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).